Results 101 to 110 of about 23,057 (226)
Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows
Advanced Engineering Materials, Volume 28, Issue 20, 21 October 2026.A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba +5 more
wiley +1 more source
ChemPhysChem, Volume 27, Issue 19, 14 October 2026.In this study, the ability of M2 clusters (M = Cu, Ag, and Au) to form noncovalent homodimers/homotrimers has been evaluated at the RI‐PBE0‐D4/def2‐TZVPD level of theory. The results have been complemented with QTAIM, NCIplot, and EDA analyses, which helped to shed light on the physical nature of these unconventional noncovalent contacts. In this study,
Sergi Burguera, Antonio Bauzá
wiley +1 more source
Deviations of analytic gradient from the numeric gradient for MP2 on -(ALA).
, 2012 Shown in units of Hartree/Bohr for FMO2-MP2/AFO and EFMO-MP2 versus atomic coordinate for the 6-31G(d) basis set.
Dmitri G. Fedorov (149136) +2 more
core +1 more source
Exploring the promise and limitations of point-charge-free potentials for hydrocarbon modeling
Scientific ReportsModels for hydrated and neat hydrocarbons are developed with the adaptive force matching method using either B3LYP-D3(BJ) or MP2 as reference. Hydrocarbons, being non-polar, present an opportunity to explore the possibility of creating force fields ...
Raymond Weldon, Feng Wang
doaj +1 more source
PARALLEL RI-MP2 ENERGIES AND GRADIENTS: IMPLEMENTATION AND APPLICATIONS
, 1999 Author Institution: Northeast Parallel Architectures Center, Syracuse UniversityThe so-called ``resolution of the identity'' integral approximation applied to second-order many-body perturbation theory (RI-MP2) is a method well-suited to the treatment of
Bernholdt, David E.
core +1 more source
Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
Química Nova, 2006 The ONIOM method was used to calculate the proton affinities (PA) of n-alkylamines (CnH2n+1NH2, n = 3 to 6, 8, 10, 12, 14, 16 and 18). The calculations were carried out at several levels (HF, MP2, B3LYP, QCISD(T), ...) using Pople basis sets and at the ...
Braga Ataualpa A. C., Morgon Nelson H.
doaj
, 2020 Motivasi adalah sebuah dorong untuk membantu orang lain agar terdorong untuk melakukan sesuatu. Motivasi terlahir sejak ada oramg yang membantu untuk kembali membangkitkan hal-hal yang tidak terjalin lagi dengan baik. Anak sekolah minggu merupakan kegiatan bersekolah yang diadakan pada hari minggu sehingg banyak denominasi kristen yang mengajarkan ...
openaire +2 more sources
Application of Explicitly Localized Molecular Orbitals to Electronic Structure Calculations
CHIMIA, 2012 We have recently generalized the method for localizing orbitals on a set of predefined molecular fragments [Phys. Chem. Chem. Phys. 2012, 14, 546].
Piotr de Silva +2 more
doaj +1 more source
On the Axiomatic Rank of the Quasivariety Mp2
Izvestiya of Altai State University, 2015 Let ρ be a prime number, ρ ≠ 2, Hp2 be a group with the following presentation in the variety of nilpotent groups of class at most two: Hp2 = gr(x, y||xp2 = yp2 = [x, y]p = 1) and let qHp2 be the quasivariety generated by the group Hp2 . We denote Mp2 = L(qHp2 ), where L(qHp2 ) is the Levi class generated by the quasivariety qHp2.
openaire +2 more sources
[eng] Several complexes of benzene with cations, hexafluorobenzene with anions, 1,3,5-trifluorobenzene with cations and anions, and s-triazine with cations and anions have been evaluated and compared at the MP2 and resolution of the identity MP2 (RI-MP2)
Costa Torres, Antonio +5 more
core +1 more source